(Et2NHOH)(fac-Cl3-(dmso-S)3) | 259109-90-5

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: (Et2NHOH)(fac-Cl3-(dmso-S)3)
• CAS: 259109-90-5
• 化学式: C₄H₁₂NO*C₆H₁₈Cl₃O₃RuS₃
• 分子量: 531.98
• InChiKey: HXFAIVKMMDCDSA-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  22.0
• 可旋转键数：
  5.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  93.85
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  盐酸 、 二乙基羟胺 、 dichlorotetrakis(dimethylsulfoxide)ruthenium 以 水 为溶剂， 生成 (Et2NHOH)(fac-Cl3-(dmso-S)3)
  参考文献：
  名称：

  Hydrogen bonding effects on coordinated sulfoxides and relative role of intra- and inter-molecular interactions determining the dmso orientation in [RR′NHOH][fac-RuCl3(dmso)3] compounds: a crystallographic and molecular mechanics study

  摘要：

  Compounds with hydroxyl ammonium cations, [RR'NHOH][fac-RuCl3(dmso-S)(3)], with R = R' = H (1), R = Me, R' = H (2) and R = R' = Et (3), have been prepared and structurally characterized by X-ray analyses. The three compounds display chain-like structures, formed by hydrogen bonding between the hydroxyl ammonium cations and the chlorine and oxygen atoms of the ruthenium anion, H-bonding involving the dmso oxygen atoms causes a lengthening of the S-O bonds. The comparison of the solid state structures with results of Molecular Mechanics calculations show that the arrangement of the fac-dmso-S ligands is not determined by H-bonding or packing effects, but from intramolecular steric and electrostatic interactions. These give rise to hindered rotation about the Ru-S bonds. (C) 2000 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-2860(99)00133-7